yes and no.
By default the computed stress is the derivative of the energy at
constant number of PW and the Pulay stress is not estimated.
You should check the PW basis is large enough that the stress is
converged (hence Pulay stress is negligible).
An alternative is to use the smooth-cutoff trick implemented by the
variables
ECFIXED, QCUTZ,Q2SIGMA (in the &system namelist)
See M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),
doi:10.1016/0022-3697(94)00228-2 for an explanation
stefano
On 22/03/2017 12:30, Umesh Roy wrote:
Dear Q.E users,
Does the Q.E code calculate Pulay stress?
Thank you all.
/*
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Umesh Chandra Roy*
Research Scholar, School of Physical Sciences
Jawaharlal Nehru University, New Delhi-110067,
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/Email:*[email protected]* <mailto:email%[email protected]>
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